Enter the name of the KIM Model you wish to perform calculations for: Enter the name of the species you wish to simulate: Enter the lattice type of the crystal ('bcc', 'diamond', 'fcc', 'hcp', or 'sc'): Enter the lattice constant 'a' in meters: If the lattice type is hcp, enter the lattice constant 'c' in meters (if you are not using hcp as the lattice, simply put any value here, as it will be ignored): Parameters Input: Si diamond Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 [5.432114839553833] CELL_SIZE_MIN: 3 CELL_SIZE_MAX: 5 Smallest System Size: 216 Largest System Size: 1000 [Calculation] Supercell Size: 3 Unrelaxed Cell: [[16.29634452 0. 0. ] [ 0. 16.29634452 0. ] [ 0. 0. 16.29634452]] Unrelaxed Cell Vector: [16.2963445186615, 0.0, 16.2963445186615, 0.0, 0.0, 16.2963445186615] Unrelaxed Cell Energy: -999.8365061980315 Energy of Unrelaxed Cell With Vacancy: -999.8365061980315 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:43 -991.104947* 0.8730 FIRE: 1 16:19:43 -991.143578* 0.8148 FIRE: 2 16:19:43 -991.206339* 0.7058 FIRE: 3 16:19:43 -991.273544* 0.5600 FIRE: 4 16:19:43 -991.331890* 0.3987 FIRE: 5 16:19:43 -991.378835* 0.2466 FIRE: 6 16:19:43 -991.416222* 0.2255 FIRE: 7 16:19:43 -991.442998* 0.1621 FIRE: 8 16:19:43 -991.458341* 0.1844 FIRE: 9 16:19:43 -991.463622* 0.1986 FIRE: 10 16:19:43 -991.465802* 0.1871 FIRE: 11 16:19:43 -991.469712* 0.1651 FIRE: 12 16:19:43 -991.474598* 0.1348 FIRE: 13 16:19:43 -991.479632* 0.0992 FIRE: 14 16:19:43 -991.484175* 0.0623 FIRE: 15 16:19:43 -991.487943* 0.0733 FIRE: 16 16:19:43 -991.491006* 0.0782 FIRE: 17 16:19:43 -991.493812* 0.0730 FIRE: 18 16:19:43 -991.496279* 0.0550 FIRE: 19 16:19:43 -991.497950* 0.0339 FIRE: 20 16:19:43 -991.498152* 0.0466 FIRE: 21 16:19:43 -991.498231* 0.0462 FIRE: 22 16:19:43 -991.498381* 0.0454 FIRE: 23 16:19:43 -991.498592* 0.0442 FIRE: 24 16:19:43 -991.498847* 0.0426 FIRE: 25 16:19:43 -991.499129* 0.0407 FIRE: 26 16:19:43 -991.499421* 0.0383 FIRE: 27 16:19:43 -991.499708* 0.0357 FIRE: 28 16:19:43 -991.500003* 0.0323 FIRE: 29 16:19:43 -991.500291* 0.0283 FIRE: 30 16:19:43 -991.500555* 0.0234 FIRE: 31 16:19:43 -991.500775* 0.0178 FIRE: 32 16:19:43 -991.500937* 0.0116 FIRE: 33 16:19:43 -991.501034* 0.0126 FIRE: 34 16:19:43 -991.501084* 0.0169 FIRE: 35 16:19:43 -991.501094* 0.0165 FIRE: 36 16:19:43 -991.501114* 0.0158 FIRE: 37 16:19:43 -991.501141* 0.0148 FIRE: 38 16:19:43 -991.501175* 0.0134 FIRE: 39 16:19:43 -991.501213* 0.0119 FIRE: 40 16:19:43 -991.501254* 0.0102 FIRE: 41 16:19:43 -991.501294* 0.0084 FIRE: 42 16:19:43 -991.501336* 0.0077 FIRE: 43 16:19:43 -991.501378* 0.0067 FIRE: 44 16:19:43 -991.501417* 0.0054 FIRE: 45 16:19:43 -991.501450* 0.0057 FIRE: 46 16:19:43 -991.501475* 0.0068 FIRE: 47 16:19:43 -991.501491* 0.0077 FIRE: 48 16:19:43 -991.501503* 0.0082 FIRE: 49 16:19:43 -991.501516* 0.0080 FIRE: 50 16:19:43 -991.501533* 0.0070 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.700801 Iterations: 303 Function evaluations: 572 Current VFE: 3.700800893952078 Energy of Supercell: -999.8365061980315 Unrelaxed Cell Volume: 4327.83397886907 Current Relaxed Cell Volume: 4336.545307062512 Current Relaxation Volume: -8.711328193441659 Current Cell: [[1.63072713e+01 0.00000000e+00 0.00000000e+00] [2.46977196e-05 1.63072708e+01 0.00000000e+00] [4.77279235e-05 5.13699678e-05 1.63072718e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:44 -991.506833* 0.0189 FIRE: 1 16:19:44 -991.506851* 0.0178 FIRE: 2 16:19:44 -991.506884* 0.0159 FIRE: 3 16:19:44 -991.506922* 0.0133 FIRE: 4 16:19:44 -991.506959* 0.0102 FIRE: 5 16:19:44 -991.506988* 0.0070 FIRE: 6 16:19:44 -991.507009* 0.0041 FIRE: 7 16:19:44 -991.507023* 0.0034 FIRE: 8 16:19:44 -991.507033* 0.0039 FIRE: 9 16:19:44 -991.507040* 0.0037 FIRE: 10 16:19:44 -991.507046* 0.0030 FIRE: 11 16:19:44 -991.507049* 0.0038 FIRE: 12 16:19:44 -991.507050* 0.0037 FIRE: 13 16:19:44 -991.507052* 0.0036 FIRE: 14 16:19:44 -991.507054* 0.0034 FIRE: 15 16:19:44 -991.507057* 0.0032 FIRE: 16 16:19:44 -991.507060* 0.0029 FIRE: 17 16:19:44 -991.507062* 0.0025 FIRE: 18 16:19:44 -991.507063* 0.0021 FIRE: 19 16:19:44 -991.507065* 0.0015 FIRE: 20 16:19:44 -991.507065* 0.0008 Relaxation Completed. Steps: 20 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.700564 Iterations: 174 Function evaluations: 375 Current VFE: 3.700564465096136 Energy of Supercell: -999.8365061980315 Unrelaxed Cell Volume: 4327.83397886907 Current Relaxed Cell Volume: 4336.785503192567 Current Relaxation Volume: -8.951524323497324 Current Cell: [[1.63075723e+01 0.00000000e+00 0.00000000e+00] [2.52565230e-05 1.63075725e+01 0.00000000e+00] [4.80363040e-05 5.12024830e-05 1.63075723e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:45 -991.507069* 0.0004 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.700564 Iterations: 221 Function evaluations: 438 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:46 -991.507069* 0.0004 FIRE: 1 16:19:46 -991.507069* 0.0004 FIRE: 2 16:19:46 -991.507069* 0.0004 FIRE: 3 16:19:46 -991.507069* 0.0003 FIRE: 4 16:19:46 -991.507070* 0.0002 FIRE: 5 16:19:46 -991.507070* 0.0003 FIRE: 6 16:19:46 -991.507070* 0.0003 FIRE: 7 16:19:46 -991.507070* 0.0002 FIRE: 8 16:19:46 -991.507070* 0.0002 FIRE: 9 16:19:46 -991.507070* 0.0002 FIRE: 10 16:19:46 -991.507070* 0.0002 FIRE: 11 16:19:46 -991.507070* 0.0002 FIRE: 12 16:19:46 -991.507070* 0.0002 FIRE: 13 16:19:46 -991.507070* 0.0002 FIRE: 14 16:19:46 -991.507070* 0.0002 FIRE: 15 16:19:46 -991.507070* 0.0002 FIRE: 16 16:19:46 -991.507070* 0.0002 FIRE: 17 16:19:46 -991.507070* 0.0002 FIRE: 18 16:19:46 -991.507070* 0.0002 FIRE: 19 16:19:46 -991.507070* 0.0001 FIRE: 20 16:19:46 -991.507070* 0.0001 Optimization terminated successfully. Current function value: 3.700564 Iterations: 471 Function evaluations: 853 --------------- Calculation Completed. Number Of Atoms in Supercell: 216 Vacancy Formation Energy (relaxed): 3.7005635519578846 Vacancy Formation Energy (unrelaxed): 4.102686792069221 Unrelaxed Cell Volume: 4327.83397886907 Relaxed Cell Volume: 4336.785503192567 Relaxation Volume: -8.951524323497324 Relaxed Cell Vector: [16.30756395200777, 5.63791817754255e-06, 16.307563798037318, 1.0856887809582113e-05, 1.1805346300798252e-05, 16.307563893731192] Unrelaxed Cell Vector: [16.2963445186615, 0.0, 16.2963445186615, 0.0, 0.0, 16.2963445186615] Relaxed Cell: [[1.63075640e+01 0.00000000e+00 0.00000000e+00] [5.63791818e-06 1.63075638e+01 0.00000000e+00] [1.08568878e-05 1.18053463e-05 1.63075639e+01]] Unrelaxed Cell: [[16.29634452 0. 0. ] [ 0. 16.29634452 0. ] [ 0. 0. 16.29634452]] Supercell Size: 4 Unrelaxed Cell: [[21.72845936 0. 0. ] [ 0. 21.72845936 0. ] [ 0. 0. 21.72845936]] Unrelaxed Cell Vector: [21.728459358215332, 0.0, 21.728459358215332, 0.0, 0.0, 21.728459358215332] Unrelaxed Cell Energy: -2369.9828295064317 Energy of Unrelaxed Cell With Vacancy: -2369.9828295064317 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:47 -2361.251270* 0.8730 FIRE: 1 16:19:47 -2361.289901* 0.8148 FIRE: 2 16:19:47 -2361.352663* 0.7058 FIRE: 3 16:19:47 -2361.419867* 0.5600 FIRE: 4 16:19:47 -2361.478213* 0.3987 FIRE: 5 16:19:47 -2361.525158* 0.2466 FIRE: 6 16:19:47 -2361.562545* 0.2255 FIRE: 7 16:19:47 -2361.589322* 0.1621 FIRE: 8 16:19:47 -2361.604671* 0.1844 FIRE: 9 16:19:47 -2361.609958* 0.1986 FIRE: 10 16:19:47 -2361.612135* 0.1871 FIRE: 11 16:19:47 -2361.616039* 0.1651 FIRE: 12 16:19:47 -2361.620914* 0.1347 FIRE: 13 16:19:47 -2361.625931* 0.0991 FIRE: 14 16:19:47 -2361.630447* 0.0621 FIRE: 15 16:19:47 -2361.634181* 0.0732 FIRE: 16 16:19:47 -2361.637204* 0.0782 FIRE: 17 16:19:47 -2361.639971* 0.0728 FIRE: 18 16:19:47 -2361.642422* 0.0549 FIRE: 19 16:19:47 -2361.644147* 0.0337 FIRE: 20 16:19:47 -2361.644552* 0.0463 FIRE: 21 16:19:47 -2361.644642* 0.0459 FIRE: 22 16:19:47 -2361.644817* 0.0451 FIRE: 23 16:19:47 -2361.645063* 0.0439 FIRE: 24 16:19:47 -2361.645363* 0.0423 FIRE: 25 16:19:47 -2361.645698* 0.0404 FIRE: 26 16:19:47 -2361.646050* 0.0381 FIRE: 27 16:19:47 -2361.646400* 0.0354 FIRE: 28 16:19:47 -2361.646769* 0.0322 FIRE: 29 16:19:47 -2361.647138* 0.0282 FIRE: 30 16:19:47 -2361.647490* 0.0234 FIRE: 31 16:19:47 -2361.647803* 0.0179 FIRE: 32 16:19:47 -2361.648063* 0.0118 FIRE: 33 16:19:47 -2361.648271* 0.0137 FIRE: 34 16:19:47 -2361.648452* 0.0184 FIRE: 35 16:19:47 -2361.648654* 0.0199 FIRE: 36 16:19:47 -2361.648916* 0.0172 FIRE: 37 16:19:47 -2361.649219* 0.0104 FIRE: 38 16:19:47 -2361.649476* 0.0070 FIRE: 39 16:19:47 -2361.649580* 0.0049 FIRE: 40 16:19:47 -2361.649588* 0.0045 FIRE: 41 16:19:47 -2361.649602* 0.0036 FIRE: 42 16:19:47 -2361.649619* 0.0025 FIRE: 43 16:19:47 -2361.649636* 0.0020 FIRE: 44 16:19:47 -2361.649649* 0.0020 FIRE: 45 16:19:47 -2361.649659* 0.0019 FIRE: 46 16:19:47 -2361.649666* 0.0020 FIRE: 47 16:19:47 -2361.649671* 0.0020 FIRE: 48 16:19:47 -2361.649672* 0.0016 FIRE: 49 16:19:47 -2361.649672* 0.0016 FIRE: 50 16:19:47 -2361.649673* 0.0015 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.701975 Iterations: 331 Function evaluations: 614 Current VFE: 3.701974917435564 Energy of Supercell: -2369.9828295064317 Unrelaxed Cell Volume: 10258.569431393336 Current Relaxed Cell Volume: 10267.397968657977 Current Relaxation Volume: -8.828537264640545 Current Cell: [[ 2.17346904e+01 0.00000000e+00 0.00000000e+00] [-4.16057631e-06 2.17346912e+01 0.00000000e+00] [-2.58239806e-06 -1.13008385e-06 2.17346907e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:49 -2361.651982* 0.0035 FIRE: 1 16:19:49 -2361.651984* 0.0033 FIRE: 2 16:19:49 -2361.651987* 0.0030 FIRE: 3 16:19:49 -2361.651991* 0.0026 FIRE: 4 16:19:49 -2361.651993* 0.0021 FIRE: 5 16:19:49 -2361.651995* 0.0015 FIRE: 6 16:19:49 -2361.651996* 0.0011 FIRE: 7 16:19:49 -2361.651997* 0.0008 Relaxation Completed. Steps: 7 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.701960 Iterations: 146 Function evaluations: 334 Current VFE: 3.7019600297653596 Energy of Supercell: -2369.9828295064317 Unrelaxed Cell Volume: 10258.569431393336 Current Relaxed Cell Volume: 10267.430675313215 Current Relaxation Volume: -8.861243919878689 Current Cell: [[ 2.17347140e+01 0.00000000e+00 0.00000000e+00] [-4.09811422e-06 2.17347135e+01 0.00000000e+00] [-2.62453209e-06 -1.16047016e-06 2.17347140e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:50 -2361.651997* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.701960 Iterations: 117 Function evaluations: 286 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:51 -2361.651997* 0.0008 FIRE: 1 16:19:51 -2361.651997* 0.0007 FIRE: 2 16:19:51 -2361.651998* 0.0006 FIRE: 3 16:19:51 -2361.651998* 0.0006 FIRE: 4 16:19:51 -2361.651999* 0.0006 FIRE: 5 16:19:51 -2361.651999* 0.0005 FIRE: 6 16:19:51 -2361.651999* 0.0005 FIRE: 7 16:19:51 -2361.651999* 0.0005 FIRE: 8 16:19:51 -2361.651999* 0.0005 FIRE: 9 16:19:51 -2361.651999* 0.0005 FIRE: 10 16:19:51 -2361.651999* 0.0005 FIRE: 11 16:19:51 -2361.651999* 0.0004 FIRE: 12 16:19:51 -2361.651999* 0.0004 FIRE: 13 16:19:51 -2361.651999* 0.0004 FIRE: 14 16:19:51 -2361.651999* 0.0003 FIRE: 15 16:19:51 -2361.651999* 0.0003 FIRE: 16 16:19:51 -2361.651999* 0.0003 FIRE: 17 16:19:51 -2361.652000* 0.0002 FIRE: 18 16:19:51 -2361.652000* 0.0002 FIRE: 19 16:19:51 -2361.652000* 0.0002 FIRE: 20 16:19:51 -2361.652000* 0.0001 Optimization terminated successfully. Current function value: 3.701957 Iterations: 169 Function evaluations: 418 --------------- Calculation Completed. Number Of Atoms in Supercell: 512 Vacancy Formation Energy (relaxed): 3.7019569999765736 Vacancy Formation Energy (unrelaxed): 4.1026867920709265 Unrelaxed Cell Volume: 10258.569431393336 Relaxed Cell Volume: 10267.430675313215 Relaxation Volume: -8.861243919878689 Relaxed Cell Vector: [21.734721403072193, -4.091436949654937e-06, 21.734721596464837, -2.6599271226647752e-06, -1.1771348644197933e-06, 21.73472146250503] Unrelaxed Cell Vector: [21.728459358215332, 0.0, 21.728459358215332, 0.0, 0.0, 21.728459358215332] Relaxed Cell: [[ 2.17347214e+01 0.00000000e+00 0.00000000e+00] [-4.09143695e-06 2.17347216e+01 0.00000000e+00] [-2.65992712e-06 -1.17713486e-06 2.17347215e+01]] Unrelaxed Cell: [[21.72845936 0. 0. ] [ 0. 21.72845936 0. ] [ 0. 0. 21.72845936]] Supercell Size: 5 Unrelaxed Cell: [[27.1605742 0. 0. ] [ 0. 27.1605742 0. ] [ 0. 0. 27.1605742]] Unrelaxed Cell Vector: [27.160574197769165, 0.0, 27.160574197769165, 0.0, 0.0, 27.160574197769165] Unrelaxed Cell Energy: -4628.872713879956 Energy of Unrelaxed Cell With Vacancy: -4628.872713879956 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:53 -4620.141154* 0.8730 FIRE: 1 16:19:53 -4620.179785* 0.8148 FIRE: 2 16:19:53 -4620.242547* 0.7058 FIRE: 3 16:19:53 -4620.309752* 0.5600 FIRE: 4 16:19:53 -4620.368097* 0.3987 FIRE: 5 16:19:53 -4620.415043* 0.2466 FIRE: 6 16:19:53 -4620.452430* 0.2255 FIRE: 7 16:19:53 -4620.479207* 0.1621 FIRE: 8 16:19:53 -4620.494555* 0.1844 FIRE: 9 16:19:53 -4620.499842* 0.1986 FIRE: 10 16:19:53 -4620.502019* 0.1871 FIRE: 11 16:19:53 -4620.505924* 0.1651 FIRE: 12 16:19:53 -4620.510799* 0.1347 FIRE: 13 16:19:53 -4620.515816* 0.0991 FIRE: 14 16:19:53 -4620.520333* 0.0621 FIRE: 15 16:19:53 -4620.524067* 0.0732 FIRE: 16 16:19:53 -4620.527092* 0.0782 FIRE: 17 16:19:53 -4620.529859* 0.0728 FIRE: 18 16:19:53 -4620.532312* 0.0549 FIRE: 19 16:19:53 -4620.534037* 0.0337 FIRE: 20 16:19:53 -4620.534437* 0.0463 FIRE: 21 16:19:53 -4620.534527* 0.0459 FIRE: 22 16:19:53 -4620.534701* 0.0451 FIRE: 23 16:19:53 -4620.534945* 0.0439 FIRE: 24 16:19:53 -4620.535243* 0.0423 FIRE: 25 16:19:53 -4620.535577* 0.0404 FIRE: 26 16:19:53 -4620.535926* 0.0381 FIRE: 27 16:19:53 -4620.536274* 0.0354 FIRE: 28 16:19:53 -4620.536641* 0.0322 FIRE: 29 16:19:53 -4620.537010* 0.0282 FIRE: 30 16:19:53 -4620.537363* 0.0234 FIRE: 31 16:19:53 -4620.537684* 0.0179 FIRE: 32 16:19:53 -4620.537960* 0.0118 FIRE: 33 16:19:53 -4620.538196* 0.0136 FIRE: 34 16:19:53 -4620.538419* 0.0183 FIRE: 35 16:19:53 -4620.538676* 0.0199 FIRE: 36 16:19:53 -4620.539002* 0.0173 FIRE: 37 16:19:53 -4620.539372* 0.0105 FIRE: 38 16:19:53 -4620.539698* 0.0070 FIRE: 39 16:19:53 -4620.539882* 0.0053 FIRE: 40 16:19:53 -4620.539878* 0.0090 FIRE: 41 16:19:53 -4620.539894* 0.0084 FIRE: 42 16:19:53 -4620.539923* 0.0073 FIRE: 43 16:19:53 -4620.539959* 0.0057 FIRE: 44 16:19:53 -4620.539995* 0.0040 FIRE: 45 16:19:53 -4620.540027* 0.0032 FIRE: 46 16:19:53 -4620.540050* 0.0030 FIRE: 47 16:19:53 -4620.540065* 0.0039 FIRE: 48 16:19:53 -4620.540074* 0.0046 FIRE: 49 16:19:53 -4620.540082* 0.0047 FIRE: 50 16:19:53 -4620.540090* 0.0043 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.702561 Iterations: 377 Function evaluations: 679 Current VFE: 3.7025610216387577 Energy of Supercell: -4628.872713879956 Unrelaxed Cell Volume: 20036.268420690125 Current Relaxed Cell Volume: 20045.11777230709 Current Relaxation Volume: -8.849351616965578 Current Cell: [[ 2.71645720e+01 0.00000000e+00 0.00000000e+00] [ 5.26682688e-08 2.71645726e+01 0.00000000e+00] [-2.67951296e-07 1.68646868e-07 2.71645721e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:56 -4620.541280* 0.0026 FIRE: 1 16:19:56 -4620.541285* 0.0023 FIRE: 2 16:19:56 -4620.541294* 0.0017 FIRE: 3 16:19:56 -4620.541303* 0.0012 FIRE: 4 16:19:56 -4620.541310* 0.0006 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.702531 Iterations: 158 Function evaluations: 337 Current VFE: 3.7025307225640063 Energy of Supercell: -4628.872713879956 Unrelaxed Cell Volume: 20036.268420690125 Current Relaxed Cell Volume: 20045.113425953532 Current Relaxation Volume: -8.845005263407074 Current Cell: [[ 2.71645702e+01 0.00000000e+00 0.00000000e+00] [ 5.25063116e-08 2.71645707e+01 0.00000000e+00] [-2.73957954e-07 1.72565286e-07 2.71645699e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:58 -4620.541310* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.702531 Iterations: 122 Function evaluations: 288 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:20:01 -4620.541310* 0.0006 FIRE: 1 16:20:01 -4620.541311* 0.0006 FIRE: 2 16:20:01 -4620.541312* 0.0005 FIRE: 3 16:20:01 -4620.541314* 0.0005 FIRE: 4 16:20:01 -4620.541316* 0.0004 FIRE: 5 16:20:01 -4620.541318* 0.0004 FIRE: 6 16:20:01 -4620.541319* 0.0003 FIRE: 7 16:20:01 -4620.541321* 0.0003 FIRE: 8 16:20:01 -4620.541323* 0.0003 FIRE: 9 16:20:01 -4620.541325* 0.0003 FIRE: 10 16:20:01 -4620.541327* 0.0002 FIRE: 11 16:20:01 -4620.541328* 0.0002 FIRE: 12 16:20:01 -4620.541328* 0.0003 FIRE: 13 16:20:01 -4620.541328* 0.0003 FIRE: 14 16:20:01 -4620.541329* 0.0003 FIRE: 15 16:20:01 -4620.541329* 0.0002 FIRE: 16 16:20:01 -4620.541329* 0.0002 FIRE: 17 16:20:01 -4620.541329* 0.0002 FIRE: 18 16:20:01 -4620.541329* 0.0002 FIRE: 19 16:20:01 -4620.541329* 0.0001 FIRE: 20 16:20:01 -4620.541329* 0.0001 Optimization terminated successfully. Current function value: 3.702512 Iterations: 169 Function evaluations: 425 --------------- Calculation Completed. Number Of Atoms in Supercell: 1000 Vacancy Formation Energy (relaxed): 3.7025119968175204 Vacancy Formation Energy (unrelaxed): 4.1026867920691075 Unrelaxed Cell Volume: 20036.268420690125 Relaxed Cell Volume: 20045.113425953532 Relaxation Volume: -8.845005263407074 Relaxed Cell Vector: [27.164569762389924, 5.408576387542691e-08, 27.164569834052827, -2.777318886406249e-07, 1.7797875491691977e-07, 27.164569482435233] Unrelaxed Cell Vector: [27.160574197769165, 0.0, 27.160574197769165, 0.0, 0.0, 27.160574197769165] Relaxed Cell: [[ 2.71645698e+01 0.00000000e+00 0.00000000e+00] [ 5.40857639e-08 2.71645698e+01 0.00000000e+00] [-2.77731889e-07 1.77978755e-07 2.71645695e+01]] Unrelaxed Cell: [[27.1605742 0. 0. ] [ 0. 27.1605742 0. ] [ 0. 0. 27.1605742]] [Calculation Results Summary] Sizes: [3, 4, 5] Unrelaxed Formation Energy By Size: [4.102686792069221, 4.1026867920709265, 4.1026867920691075] Formation Energy By Size: [3.7005635519578846, 3.7019569999765736, 3.7025119968175204] Relaxation Volume By Size: [-8.951524323497324, -8.861243919878689, -8.845005263407074] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [4.10268679 4.10268679] Fitting Results: (array([ 4.10268679e+00, -7.96631445e-11]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [3.70056355 3.701957 ] Fitting Results: (array([ 3.70297384, -0.06507779]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [-8.95152432 -8.86124392] Fitting Results: (array([-8.79536363, -4.21633885]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with data beginning 1 Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [4.10268679 4.10268679] Fitting Results: (array([4.10268679e+00, 2.38530488e-10]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [3.701957 3.702512] Fitting Results: (array([ 3.70309429, -0.07278647]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [-8.86124392 -8.84500526] Fitting Results: (array([-8.82796798, -2.12965987]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [4.10268679 4.10268679 4.10268679] Fitting Results: (array([ 4.10268679e+00, -1.42078492e-11]), array([1.98457348e-24]), 2, array([1.73240492, 0.02128544])) Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [3.70056355 3.701957 3.702512 ] Fitting Results: (array([ 3.70302548, -0.06666258]), array([1.1649089e-09]), 2, array([1.73240492, 0.02128544])) Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [-8.95152432 -8.86124392 -8.84500526] Fitting Results: (array([-8.80934175, -3.78734796]), array([8.53577468e-05]), 2, array([1.73240492, 0.02128544])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3, 4] Matrix A (Ax = y): [[1. 0.03703704 0.01234568] [1. 0.015625 0.00390625] [1. 0.008 0.0016 ]] Data for Fitting: [4.10268679 4.10268679 4.10268679] Fitting Results: (array([ 4.10268679e+00, 1.28818404e-09, -3.47031474e-09]), array([], dtype=float64), 3, array([1.73243559e+00, 2.27351353e-02, 3.80051182e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 4] Matrix A (Ax = y): [[1. 0.03703704 0.01234568] [1. 0.015625 0.00390625] [1. 0.008 0.0016 ]] Data for Fitting: [3.70056355 3.701957 3.702512 ] Fitting Results: (array([ 3.7031632 , -0.09821655, 0.08407778]), array([], dtype=float64), 3, array([1.73243559e+00, 2.27351353e-02, 3.80051182e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 4] Matrix A (Ax = y): [[1. 0.03703704 0.01234568] [1. 0.015625 0.00390625] [1. 0.008 0.0016 ]] Data for Fitting: [-8.95152432 -8.86124392 -8.84500526] Fitting Results: (array([ -8.84662306, 4.75406151, -22.75918719]), array([], dtype=float64), 3, array([1.73243559e+00, 2.27351353e-02, 3.80051182e-04])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 4.11522634e-03] [1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04]] Data for Fitting: [4.10268679 4.10268679 4.10268679] Fitting Results: (array([ 4.10268679e+00, 6.91568247e-10, -5.26106588e-09]), array([], dtype=float64), 3, array([1.73240774e+00, 2.14761184e-02, 2.65390853e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 4.11522634e-03] [1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04]] Data for Fitting: [3.70056355 3.701957 3.702512 ] Fitting Results: (array([ 3.7031413 , -0.08376192, 0.12746359]), array([], dtype=float64), 3, array([1.73240774e+00, 2.14761184e-02, 2.65390853e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 4.11522634e-03] [1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04]] Data for Fitting: [-8.95152432 -8.86124392 -8.84500526] Fitting Results: (array([ -8.84069464, 0.84130726, -34.50337834]), array([], dtype=float64), 3, array([1.73240774e+00, 2.14761184e-02, 2.65390853e-04])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 1.37174211e-03] [1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05]] Data for Fitting: [4.10268679 4.10268679 4.10268679] Fitting Results: (array([ 4.10268679e+00, 4.97429315e-10, -1.09576005e-08]), array([], dtype=float64), 3, array([1.73240519e+00, 2.13086278e-02, 1.28423698e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 1.37174211e-03] [1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05]] Data for Fitting: [3.70056355 3.701957 3.702512 ] Fitting Results: (array([ 3.70312747, -0.07905838, 0.26547758]), array([], dtype=float64), 3, array([1.73240519e+00, 2.13086278e-02, 1.28423698e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 1.37174211e-03] [1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05]] Data for Fitting: [-8.95152432 -8.86124392 -8.84500526] Fitting Results: (array([ -8.83695082, -0.43190431, -71.86266912]), array([], dtype=float64), 3, array([1.73240519e+00, 2.13086278e-02, 1.28423698e-04])) [Fitting Results Summary] Sizes: [3, 4, 5] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[4.102686792072169, 4.102686792067196], [4.102686792070041], [4.102686792064356], [4.102686792065258], [4.10268679206583]] Formation Energy Fits By Size: [[3.7029738404226418, 3.7030942885850684], [3.7030254789171093], [3.7031632048017187], [3.7031413038420125], [3.7031274732828825]] Relaxation Volume Fits By Size: [[-8.795363625346166, -8.827967984486033], [-8.80934175489994], [-8.846623055952662], [-8.840694640430575], [-8.836950818126612]] [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-unrelaxed-formation-potential-energy-crystal-npt" "instance-id" 1 "unrelaxed-formation-potential-energy" { "source-value" 4.102686792067196 "source-unit" "eV" "source-std-uncert-value" 1.872574648587055e-05 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "diamond" ] } "host-a" { "source-value" 5.432114839553833 "source-unit" "angstrom" } "host-b" { "source-value" 5.432114839553833 "source-unit" "angstrom" } "host-c" { "source-value" 5.432114839553833 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.628872713879845 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "diamond" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.432114839553833 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.432114839553833 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.432114839553833 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Fd-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Si" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 3.7030942885850684 "source-unit" "eV" "source-std-uncert-value" 7.141497391193155e-05 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "diamond" ] } "host-a" { "source-value" 5.432114839553833 "source-unit" "angstrom" } "host-b" { "source-value" 5.432114839553833 "source-unit" "angstrom" } "host-c" { "source-value" 5.432114839553833 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.628872713879845 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "diamond" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.432114839553833 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.432114839553833 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.432114839553833 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Fd-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Si" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" -8.827967984486033 "source-unit" "angstrom^3" "source-std-uncert-value" 0.018701184964975207 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "diamond" ] } "host-a" { "source-value" 5.432114839553833 "source-unit" "angstrom" } "host-b" { "source-value" 5.432114839553833 "source-unit" "angstrom" } "host-c" { "source-value" 5.432114839553833 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } } ]